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150829-29-1 molecular structure
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8-amino-2,12,12-trihydroxy-4,4a,5a,6,7,10,11,11a,12,12a-decahydro-2H-1,3,5-trioxa-6,7,9,11-tetraaza-2λ5-phosphatetracene-2,10-dione

ChemBase ID: 126790
Molecular Formular: C10H14N5O8P
Molecular Mass: 363.220621
Monoisotopic Mass: 363.05799906
SMILES and InChIs

SMILES:
O=c1nc(N)[nH]c2c1NC1C(N2)OC2C(C1(O)O)OP(=O)(OC2)O
Canonical SMILES:
O=c1nc(N)[nH]c2c1NC1C(N2)OC2C(C1(O)O)OP(=O)(OC2)O
InChI:
InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)
InChIKey:
CZAKJJUNKNPTTO-UHFFFAOYSA-N

Cite this record

CBID:126790 http://www.chembase.cn/molecule-126790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-amino-2,12,12-trihydroxy-4,4a,5a,6,7,10,11,11a,12,12a-decahydro-2H-1,3,5-trioxa-6,7,9,11-tetraaza-2λ5-phosphatetracene-2,10-dione
IUPAC Traditional name
8-amino-2,12,12-trihydroxy-4,4a,5a,6,7,11,11a,12a-octahydro-1,3,5-trioxa-6,7,9,11-tetraaza-2λ5-phosphatetracene-2,10-dione
Synonyms
cPMP
Precursor Z
Cyclic pyranopterin monophosphate
CAS Number
150829-29-1
PubChem SID
162221118
PubChem CID
25245619
25202908
Wikipedia Title
Cyclic_pyranopterin_monophosphate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.0859487  H Acceptors 11 
H Donor LogD (pH = 5.5) -5.2981095 
LogD (pH = 7.4) -5.3005404  Log P -3.8430476 
Molar Refractivity 82.0206 cm3 Polarizability 29.074152 Å3
Polar Surface Area 196.99 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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